6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C26H33ClN2O3 — CID 162278234

IUPAC6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC(=O)N1CCC(N(C)c2cc(Cl)cc(C(=O)CCC3C(=O)C=C(C)C=C3C)c2C)CC1
InChIInChI=1S/C26H33ClN2O3/c1-16-12-17(2)22(26(32)13-16)6-7-25(31)23-14-20(27)15-24(18(23)3)28(5)21-8-10-29(11-9-21)19(4)30/h12-15,21-22H,6-11H2,1-5H3
InChIKeyZHJWAYZEGNVINB-UHFFFAOYSA-N
MW457.01 g/mol
LogP5.15
Rot. Bonds6

About 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 162278234) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID162278234
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC(=O)N1CCC(N(C)c2cc(Cl)cc(C(=O)CCC3C(=O)C=C(C)C=C3C)c2C)CC1
InChIInChI=1S/C26H33ClN2O3/c1-16-12-17(2)22(26(32)13-16)6-7-25(31)23-14-20(27)15-24(18(23)3)28(5)21-8-10-29(11-9-21)19(4)30/h12-15,21-22H,6-11H2,1-5H3
InChIKeyZHJWAYZEGNVINB-UHFFFAOYSA-N
XLogP5.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 162299066
6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 146899884
6-[3-(5-chloro-3-cyclopentylsulfanyl-2-methylphenyl)-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 162299076
3,5-dimethyl-6-[3-[2-methyl-3-[methyl(piperidin-4-yl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-3-oxopropyl]cyclohexa-2,4-dien-1-one
CID 146899859
6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 146899890
methyl 5-chloro-3-[cyclobutyl(methyl)amino]-2-methylbenzoate
CID 86719572
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-methylamino]-2-methylbenzamide
CID 66576544
6-[3-[3-[(4-aminocyclohexyl)-methylamino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 146899878
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl-(1-methylpiperidin-3-yl)amino]benzamide
CID 90151316
5-chloro-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methylbenzamide
CID 78056399
4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
5-chloro-2-ethyl-3-[methyl(oxan-4-yl)amino]benzoic acid
CID 70874152

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 162278234) is 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC(=O)N1CCC(N(C)c2cc(Cl)cc(C(=O)CCC3C(=O)C=C(C)C=C3C)c2C)CC1.
What is the InChIKey of 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is ZHJWAYZEGNVINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-16-12-17(2)22(26(32)13-16)6-7-25(31)23-14-20(27)15-24(18(23)3)28(5)21-8-10-29(11-9-21)19(4)30/h12-15,21-22H,6-11H2,1-5H3.
What are the key properties of 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 457.01 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[(1-acetylpiperidin-4-yl)-methylamino]-5-chloro-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162278234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).